8F65

Crystal structure of VACV D13 in complex with BBL030900

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-23
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 61 2 2
Unit cell lengths	191.078, 191.078, 254.717
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.260 - 2.850
R-factor	0.1762
Rwork	0.173
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bei
RMSD bond length	0.008
RMSD bond angle	0.921
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20rc4_4425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.770	2.920
High resolution limit [Å]	2.850	2.850
Number of reflections	64478	4476
<I/σ(I)>	25.2	3.7
Completeness [%]	100.0
Redundancy	24.5
CC(1/2)	0.996	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	1.7 - 2.2 M sodium formate and 0.1 M citric acid